Diky Setya Diningrat, Ayu Nirmala Sari, Kusdianti, Novita Sari Harahap
Introduction. The new type of coronavirus SARS-CoV-2 has caused the largest global pandemic disease in 2020 known as Coronavirus Disease-2019 (COVID-19). Potential therapies for this disease are still being researched, including from natural compounds. Essential oil has been reported as traditional medicines derived from herbal plants and has antiviral properties. This study was aimed to find out the potential of jamblang (Syzigium cumini) essential oil in the treatment of COVID-19. Methods. In silico analysis. Main outcomes measures: a total of 12 bioactive compounds from jamblang essential oil were filtered by screening based on the parameter of Lipinski’s Rule of Five and the prediction of ADMET (absorption, distribution, metabolism, excretion, and toxicity) using ProTox-II and SwissADME. There were 12 compounds that were screened, and then they were tested through a molecular docking of ACE2 as an entry point into the human body using AutoDock Vina. Results. The results of this study indicated that Methyl beta-D-arabinopyranoside has a bond free energy (ΔG); that was -6.9 kcal/mol; and the inhibition constant (2.99) M; lowest compared to other filtered compounds. However, none of the compounds screened had ΔG lower than the ΔG of the two positive controls, which was -8.2 kcal/mol (Lopinavir) and -7.8 kcal/mol (Ritonavir). Conclusions. The potential of ACE2 inhibition by Methyl beta-D-arabinopyranoside from this study can be a starting point in the process of developing COVID-19 therapeutic drugs from natural compounds. Limitations: Further research is needed on the potential of Methyl beta-D-arabinopyranoside as an ACE2 inhibitor such as molecular dynamics simulation studies, in studies in vitro or in vivo. © 2022 Il Pensiero Scientifico Editore s.r.l.. All rights reserved.
Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Negeri Medan, Indonesia; Biology Study Program, Faculty of Science and Technology, Universitas Islam Negeri Ar-Raniry, Banda Aceh, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Pendidikan Indonesia, Indonesia; Department of Sports Science, Faculty of Sports Science, Universitas Negeri Medan, Indonesia
